ID: ALA3208527

Max Phase: Preclinical

Molecular Formula: C22H19N3O5S

Molecular Weight: 437.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1

Standard InChI:  InChI=1S/C22H19N3O5S/c1-2-29-21(27)11-20-25(14-19(26)24-13-17-4-3-9-30-17)22(28)18(31-20)10-15-5-7-16(12-23)8-6-15/h3-11H,2,13-14H2,1H3,(H,24,26)/b18-10-,20-11-

Standard InChI Key:  UOAWINFZDMNICQ-GSUVBEQCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 437.48

Molecular Weight (Monoisotopic): 437.1045

AlogP: 0.86

#Rotatable Bonds: 7

Polar Surface Area: 114.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.61

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays